#------------------------------------------------------------------------------
#$Date: 2023-07-06 01:57:23 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713405
loop_
_publ_author_name
'Zhang, Ben'
'Zhou, Yang'
'Dong, Chang'
'Xiang, Yi'
'Shi, Yanbo'
'Zhang, Chennan'
'Yuan, Aihua'
'Zheng, Shaojun'
'Li, Zhaoyang'
'Zhang, Yi-Quan'
'Yang, Yong'
'Chen, Lei'
_publ_section_title
;
 Boosting mono-axial crystal field in stable high-coordinate Dy(III)
 single-ion magnets by substitution of phenoxy axial ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01318A
_journal_year                    2023
_chemical_formula_moiety
'C38 H38 Dy N7 O2, 2(C24 H20 B), C H2 Cl2, 2[CH2Cl2]'
_chemical_formula_sum            'C89 H84 B2 Cl6 Dy N7 O2'
_chemical_formula_weight         1680.565
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                106.340(13)
_cell_angle_beta                 90.908(12)
_cell_angle_gamma                115.959(11)
_cell_formula_units_Z            2
_cell_length_a                   13.155(3)
_cell_length_b                   14.354(3)
_cell_length_c                   24.759(6)
_cell_measurement_reflns_used    17552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.277
_cell_measurement_theta_min      2.606
_cell_volume                     3981.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58781
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9974
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             1724.661
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.4751
_refine_diff_density_min         -0.6242
_refine_diff_density_rms         0.0857
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             7.8162
_refine_ls_goodness_of_fit_ref   1.0375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    151
_refine_ls_number_parameters     911
_refine_ls_number_reflns         15621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0375
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+0.4543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                13579
_reflns_number_total             15621
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt01318a2.cif
_cod_data_source_block           '[Dy(BPATPA)(4methoxyPhO)]'
_cod_original_formula_sum        'C89 H84 B2 Cl6 Dy1 N7 O2'
_cod_database_code               7713405
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C13(H13a,H13b), C19(H19a,H19b), C20(H20a,H20b),
 C26(H26a,H26b), C87(H87a,H87b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
 C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
2.c Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 154 electrons were 
found in a volume of 452Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CH2Cl2] per Formula Unit 
which account for 168 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Dy1 Dy 0.186965(10) 0.514348(10) 0.259707(5) 0.03397(5) Uani 1.000000 .
N1 N 0.1448(2) 0.3938(2) 0.32012(10) 0.0463(6) Uani 1.000000 .
N2 N 0.2838(2) 0.6622(2) 0.35560(10) 0.0457(6) Uani 1.000000 .
N3 N 0.0683(2) 0.3094(2) 0.19031(10) 0.0470(6) Uani 1.000000 .
N4 N 0.11922(18) 0.49450(19) 0.15861(9) 0.0381(5) Uani 1.000000 .
N5 N 0.2754(2) 0.69507(19) 0.23629(10) 0.0426(6) Uani 1.000000 .
N6 N 0.33142(19) 0.5114(2) 0.19570(10) 0.0417(5) Uani 1.000000 .
N7 N 0.3634(2) 0.5134(2) 0.30762(10) 0.0452(6) Uani 1.000000 .
O1 O 0.04107(16) 0.53454(17) 0.27814(8) 0.0458(5) Uani 1.000000 .
O2 O -0.2635(2) 0.6913(2) 0.35611(14) 0.0837(9) Uani 1.000000 .
B1 B 0.4903(3) 1.2048(3) 0.36686(14) 0.0386(7) Uani 1.000000 .
B2 B -0.1172(3) 0.7381(3) 0.09013(14) 0.0419(7) Uani 1.000000 .
C1 C 0.0509(3) 0.3599(3) 0.34471(13) 0.0560(8) Uani 1.000000 .
H1 H 0.0007(3) 0.3889(3) 0.34265(13) 0.0673(10) Uiso 1.000000 R
C2 C 0.0253(3) 0.2843(3) 0.37279(15) 0.0641(9) Uani 1.000000 .
H2 H -0.0400(3) 0.2635(3) 0.38990(15) 0.0769(11) Uiso 1.000000 R
C3 C 0.0990(3) 0.2402(3) 0.37497(15) 0.0653(10) Uani 1.000000 .
H3 H 0.0832(3) 0.1879(3) 0.39313(15) 0.0783(12) Uiso 1.000000 R
C4 C 0.1960(3) 0.2737(3) 0.35020(13) 0.0567(9) Uani 1.000000 .
H4 H 0.2466(3) 0.2448(3) 0.35158(13) 0.0681(10) Uiso 1.000000 R
C5 C 0.2171(3) 0.3509(3) 0.32327(12) 0.0465(7) Uani 1.000000 .
C6 C 0.3216(3) 0.3945(3) 0.29655(13) 0.0525(8) Uani 1.000000 .
H6a H 0.3036(3) 0.3568(3) 0.25578(13) 0.0630(9) Uiso 1.000000 R
H6b H 0.3808(3) 0.3822(3) 0.31238(13) 0.0630(9) Uiso 1.000000 R
C7 C 0.3952(3) 0.5721(3) 0.37018(13) 0.0574(9) Uani 1.000000 .
H7a H 0.3545(3) 0.5209(3) 0.39017(13) 0.0689(10) Uiso 1.000000 R
H7b H 0.4766(3) 0.5986(3) 0.38120(13) 0.0689(10) Uiso 1.000000 R
C8 C 0.3688(3) 0.6664(3) 0.38839(12) 0.0507(8) Uani 1.000000 .
C9 C 0.4246(4) 0.7494(3) 0.43895(15) 0.0753(11) Uani 1.000000 .
H9 H 0.4838(4) 0.7508(3) 0.46073(15) 0.0904(14) Uiso 1.000000 R
C10 C 0.3918(4) 0.8297(3) 0.45673(16) 0.0871(14) Uani 1.000000 .
H10 H 0.4289(4) 0.8866(3) 0.49073(16) 0.1045(17) Uiso 1.000000 R
C11 C 0.3050(4) 0.8261(3) 0.42460(15) 0.0710(11) Uani 1.000000 .
H11 H 0.2808(4) 0.8795(3) 0.43653(15) 0.0853(13) Uiso 1.000000 R
C12 C 0.2534(3) 0.7421(3) 0.37402(13) 0.0544(8) Uani 1.000000 .
H12 H 0.1950(3) 0.7406(3) 0.35164(13) 0.0653(10) Uiso 1.000000 R
C13 C 0.4636(3) 0.5596(3) 0.27990(15) 0.0613(9) Uani 1.000000 .
H13a H 0.5005(3) 0.6387(3) 0.29625(15) 0.0736(11) Uiso 1.000000 R
H13b H 0.5180(3) 0.5348(3) 0.28829(15) 0.0736(11) Uiso 1.000000 R
C14 C 0.4362(3) 0.5297(3) 0.21721(14) 0.0514(8) Uani 1.000000 .
C15 C 0.5172(3) 0.5289(4) 0.18348(19) 0.0800(13) Uani 1.000000 .
H15 H 0.5888(3) 0.5421(4) 0.19905(19) 0.0960(15) Uiso 1.000000 R
C16 C 0.4907(4) 0.5084(5) 0.1263(2) 0.1039(18) Uani 1.000000 .
H16 H 0.5441(4) 0.5060(5) 0.1025(2) 0.125(2) Uiso 1.000000 R
C17 C 0.3852(4) 0.4915(4) 0.10400(17) 0.0839(13) Uani 1.000000 .
H17 H 0.3668(4) 0.4783(4) 0.06526(17) 0.1007(16) Uiso 1.000000 R
C18 C 0.3075(3) 0.4943(3) 0.14012(13) 0.0472(7) Uani 1.000000 .
C19 C 0.1930(3) 0.4764(3) 0.11618(12) 0.0517(8) Uani 1.000000 .
H19a H 0.1519(3) 0.4020(3) 0.09044(12) 0.0620(9) Uiso 1.000000 R
H19b H 0.2049(3) 0.5249(3) 0.09375(12) 0.0620(9) Uiso 1.000000 R
C20 C 0.1094(3) 0.5950(2) 0.16213(13) 0.0472(7) Uani 1.000000 .
H20a H 0.0893(3) 0.5940(2) 0.12403(13) 0.0567(9) Uiso 1.000000 R
H20b H 0.0487(3) 0.5967(2) 0.18348(13) 0.0567(9) Uiso 1.000000 R
C21 C 0.2196(3) 0.6954(2) 0.19060(12) 0.0447(7) Uani 1.000000 .
C22 C 0.2580(3) 0.7844(3) 0.17146(16) 0.0654(10) Uani 1.000000 .
H22 H 0.2170(3) 0.7826(3) 0.13993(16) 0.0785(12) Uiso 1.000000 R
C23 C 0.3585(4) 0.8762(3) 0.19978(18) 0.0810(12) Uani 1.000000 .
H23 H 0.3850(4) 0.9380(3) 0.18824(18) 0.0973(15) Uiso 1.000000 R
C24 C 0.4183(4) 0.8753(3) 0.24491(16) 0.0726(11) Uani 1.000000 .
H24 H 0.4879(4) 0.9351(3) 0.26356(16) 0.0871(13) Uiso 1.000000 R
C25 C 0.3739(3) 0.7845(3) 0.26236(13) 0.0548(8) Uani 1.000000 .
H25 H 0.4142(3) 0.7851(3) 0.29379(13) 0.0658(10) Uiso 1.000000 R
C26 C 0.0024(2) 0.4005(3) 0.14131(13) 0.0479(7) Uani 1.000000 .
H26a H -0.0277(2) 0.3896(3) 0.10278(13) 0.0575(9) Uiso 1.000000 R
H26b H -0.0479(2) 0.4162(3) 0.16646(13) 0.0575(9) Uiso 1.000000 R
C27 C 0.0048(3) 0.2990(3) 0.14391(12) 0.0473(7) Uani 1.000000 .
C28 C -0.0566(3) 0.1999(3) 0.10173(15) 0.0719(11) Uani 1.000000 .
H28 H -0.0983(3) 0.1958(3) 0.06969(15) 0.0863(13) Uiso 1.000000 R
C29 C -0.0564(4) 0.1068(3) 0.10695(18) 0.0820(12) Uani 1.000000 .
H29 H -0.0978(4) 0.0393(3) 0.07888(18) 0.0984(15) Uiso 1.000000 R
C30 C 0.0054(4) 0.1164(3) 0.15385(17) 0.0746(11) Uani 1.000000 .
H30 H 0.0061(4) 0.0549(3) 0.15898(17) 0.0896(13) Uiso 1.000000 R
C31 C 0.0675(3) 0.2175(3) 0.19415(14) 0.0592(9) Uani 1.000000 .
H31 H 0.1113(3) 0.2226(3) 0.22573(14) 0.0710(10) Uiso 1.000000 R
C32 C -0.0330(2) 0.5736(2) 0.29547(12) 0.0418(6) Uani 1.000000 .
C33 C -0.0180(3) 0.6735(3) 0.29228(13) 0.0475(7) Uani 1.000000 .
H33 H 0.0442(3) 0.7141(3) 0.27716(13) 0.0570(9) Uiso 1.000000 R
C34 C -0.0935(3) 0.7148(3) 0.31106(14) 0.0523(8) Uani 1.000000 .
H34 H -0.0820(3) 0.7817(3) 0.30791(14) 0.0627(9) Uiso 1.000000 R
C35 C -0.1857(3) 0.6568(3) 0.33439(15) 0.0553(8) Uani 1.000000 .
C36 C -0.2024(3) 0.5571(3) 0.33772(16) 0.0620(9) Uani 1.000000 .
H36 H -0.2640(3) 0.5175(3) 0.35354(16) 0.0744(11) Uiso 1.000000 R
C37 C -0.1281(3) 0.5153(3) 0.31764(15) 0.0541(8) Uani 1.000000 .
H37 H -0.1423(3) 0.4467(3) 0.31906(15) 0.0650(10) Uiso 1.000000 R
C38 C -0.2417(4) 0.7970(4) 0.3603(3) 0.1049(18) Uani 1.000000 .
H38a H -0.1671(14) 0.8478(4) 0.3821(14) 0.157(3) Uiso 1.000000 GR
H38b H -0.245(3) 0.8034(9) 0.3228(3) 0.157(3) Uiso 1.000000 GR
H38c H -0.298(2) 0.8129(12) 0.3790(15) 0.157(3) Uiso 1.000000 GR
C39 C 0.5731(2) 1.3280(2) 0.41067(11) 0.0380(6) Uani 1.000000 .
C40 C 0.5448(3) 1.4129(2) 0.41621(13) 0.0472(7) Uani 1.000000 .
H40 H 0.4811(3) 1.3994(2) 0.39236(13) 0.0566(8) Uiso 1.000000 R
C41 C 0.6069(3) 1.5163(3) 0.45552(14) 0.0538(8) Uani 1.000000 .
H41 H 0.5845(3) 1.5701(3) 0.45747(14) 0.0646(9) Uiso 1.000000 R
C42 C 0.7007(3) 1.5397(3) 0.49141(14) 0.0572(8) Uani 1.000000 .
H42 H 0.7424(3) 1.6088(3) 0.51812(14) 0.0686(10) Uiso 1.000000 R
C43 C 0.7313(3) 1.4596(3) 0.48707(16) 0.0695(10) Uani 1.000000 .
H43 H 0.7952(3) 1.4742(3) 0.51115(16) 0.0834(12) Uiso 1.000000 R
C44 C 0.6692(3) 1.3557(3) 0.44727(14) 0.0547(8) Uani 1.000000 .
H44 H 0.6935(3) 1.3032(3) 0.44536(14) 0.0656(10) Uiso 1.000000 R
C45 C 0.3738(2) 1.1475(2) 0.39438(12) 0.0411(6) Uani 1.000000 .
C46 C 0.3478(3) 1.2027(3) 0.44339(13) 0.0489(7) Uani 1.000000 .
H46 H 0.3999(3) 1.2752(3) 0.46257(13) 0.0587(9) Uiso 1.000000 R
C47 C 0.2471(3) 1.1546(3) 0.46539(17) 0.0658(10) Uani 1.000000 .
H47 H 0.2337(3) 1.1948(3) 0.49853(17) 0.0789(12) Uiso 1.000000 R
C48 C 0.1690(3) 1.0490(4) 0.4382(2) 0.0751(11) Uani 1.000000 .
H48 H 0.1013(3) 1.0171(4) 0.4522(2) 0.0901(14) Uiso 1.000000 R
C49 C 0.1902(3) 0.9900(3) 0.39033(19) 0.0697(10) Uani 1.000000 .
H49 H 0.1371(3) 0.9176(3) 0.37186(19) 0.0837(12) Uiso 1.000000 R
C50 C 0.2908(3) 1.0374(3) 0.36887(15) 0.0547(8) Uani 1.000000 .
H50 H 0.3039(3) 0.9950(3) 0.33649(15) 0.0657(10) Uiso 1.000000 R
C51 C 0.5627(2) 1.1338(2) 0.35919(12) 0.0429(7) Uani 1.000000 .
C52 C 0.6516(3) 1.1527(3) 0.32716(15) 0.0544(8) Uani 1.000000 .
H52 H 0.6655(3) 1.2020(3) 0.30721(15) 0.0652(10) Uiso 1.000000 R
C53 C 0.7202(3) 1.1010(3) 0.32376(17) 0.0680(10) Uani 1.000000 .
H53 H 0.7781(3) 1.1158(3) 0.30157(17) 0.0816(12) Uiso 1.000000 R
C54 C 0.7036(3) 1.0294(4) 0.35242(18) 0.0748(11) Uani 1.000000 .
H54 H 0.7503(3) 0.9957(4) 0.35060(18) 0.0898(13) Uiso 1.000000 R
C55 C 0.6165(4) 1.0074(3) 0.38426(16) 0.0722(11) Uani 1.000000 .
H55 H 0.6041(4) 0.9581(3) 0.40407(16) 0.0866(13) Uiso 1.000000 R
C56 C 0.5470(3) 1.0580(3) 0.38715(13) 0.0534(8) Uani 1.000000 .
H56 H 0.4878(3) 1.0407(3) 0.40851(13) 0.0641(9) Uiso 1.000000 R
C57 C 0.4581(2) 1.2119(2) 0.30381(12) 0.0401(6) Uani 1.000000 .
C58 C 0.3540(3) 1.1426(3) 0.26673(13) 0.0538(8) Uani 1.000000 .
H58 H 0.2965(3) 1.0896(3) 0.27855(13) 0.0645(10) Uiso 1.000000 R
C59 C 0.3326(4) 1.1491(3) 0.21328(16) 0.0744(11) Uani 1.000000 .
H59 H 0.2619(4) 1.1011(3) 0.19028(16) 0.0893(13) Uiso 1.000000 R
C60 C 0.4137(5) 1.2248(4) 0.19433(16) 0.0851(13) Uani 1.000000 .
H60 H 0.3994(5) 1.2288(4) 0.15837(16) 0.1022(16) Uiso 1.000000 R
C61 C 0.5178(4) 1.2959(4) 0.22893(17) 0.0727(11) Uani 1.000000 .
H61 H 0.5741(4) 1.3489(4) 0.21655(17) 0.0873(13) Uiso 1.000000 R
C62 C 0.5384(3) 1.2885(3) 0.28203(14) 0.0535(8) Uani 1.000000 .
H62 H 0.6096(3) 1.3370(3) 0.30447(14) 0.0641(9) Uiso 1.000000 R
C63 C -0.0952(3) 0.8288(2) 0.15336(13) 0.0454(7) Uani 1.000000 .
C64 C 0.0025(3) 0.8728(3) 0.19282(14) 0.0595(9) Uani 1.000000 .
H64 H 0.0611(3) 0.8549(3) 0.18295(14) 0.0714(10) Uiso 1.000000 R
C65 C 0.0153(4) 0.9449(3) 0.24820(16) 0.0778(12) Uani 1.000000 .
H65 H 0.0827(4) 0.9754(3) 0.27378(16) 0.0934(15) Uiso 1.000000 R
C66 C -0.0701(4) 0.9688(3) 0.26344(18) 0.0848(13) Uani 1.000000 .
H66 H -0.0618(4) 1.0156(3) 0.29977(18) 0.1017(16) Uiso 1.000000 R
C67 C -0.1679(4) 0.9257(4) 0.2265(2) 0.0912(14) Uani 1.000000 .
H67 H -0.2274(4) 0.9413(4) 0.2376(2) 0.1094(17) Uiso 1.000000 R
C68 C -0.1791(3) 0.8587(3) 0.17265(16) 0.0678(10) Uani 1.000000 .
H68 H -0.2463(3) 0.8316(3) 0.14753(16) 0.0814(12) Uiso 1.000000 R
C69 C -0.1836(2) 0.6155(3) 0.09683(12) 0.0433(7) Uani 1.000000 .
C70 C -0.1775(3) 0.5959(3) 0.14861(14) 0.0505(7) Uani 1.000000 .
H70 H -0.1363(3) 0.6556(3) 0.18101(14) 0.0606(9) Uiso 1.000000 R
C71 C -0.2293(3) 0.4929(3) 0.15465(18) 0.0627(9) Uani 1.000000 .
H71 H -0.2220(3) 0.4847(3) 0.19023(18) 0.0753(11) Uiso 1.000000 R
C72 C -0.2917(3) 0.4027(3) 0.1075(2) 0.0715(11) Uani 1.000000 .
H72 H -0.3269(3) 0.3331(3) 0.1111(2) 0.0858(13) Uiso 1.000000 R
C73 C -0.3012(3) 0.4163(3) 0.05601(17) 0.0638(10) Uani 1.000000 .
H73 H -0.3433(3) 0.3557(3) 0.02413(17) 0.0766(12) Uiso 1.000000 R
C74 C -0.2481(3) 0.5208(3) 0.05032(14) 0.0529(8) Uani 1.000000 .
H74 H -0.2559(3) 0.5277(3) 0.01444(14) 0.0635(10) Uiso 1.000000 R
C75 C 0.0045(2) 0.7561(2) 0.06736(12) 0.0423(7) Uani 1.000000 .
C76 C 0.0266(3) 0.6708(3) 0.03802(12) 0.0457(7) Uani 1.000000 .
H76 H -0.0294(3) 0.5995(3) 0.03215(12) 0.0548(8) Uiso 1.000000 R
C77 C 0.1277(3) 0.6867(3) 0.01713(14) 0.0553(8) Uani 1.000000 .
H77 H 0.1378(3) 0.6265(3) -0.00230(14) 0.0663(10) Uiso 1.000000 R
C78 C 0.2134(3) 0.7903(3) 0.02469(15) 0.0614(9) Uani 1.000000 .
H78 H 0.2817(3) 0.8009(3) 0.01092(15) 0.0737(11) Uiso 1.000000 R
C79 C 0.1957(3) 0.8782(3) 0.05327(15) 0.0612(9) Uani 1.000000 .
H79 H 0.2521(3) 0.9492(3) 0.05866(15) 0.0734(11) Uiso 1.000000 R
C80 C 0.0934(3) 0.8603(3) 0.07395(14) 0.0541(8) Uani 1.000000 .
H80 H 0.0835(3) 0.9208(3) 0.09318(14) 0.0650(10) Uiso 1.000000 R
C81 C -0.1976(3) 0.7523(3) 0.04432(13) 0.0531(8) Uani 1.000000 .
C82 C -0.1543(4) 0.8077(3) 0.00551(16) 0.0715(10) Uani 1.000000 .
H82 H -0.0771(4) 0.8329(3) 0.00247(16) 0.0858(13) Uiso 1.000000 R
C83 C -0.2233(6) 0.8267(5) -0.0292(2) 0.1070(17) Uani 1.000000 .
H83 H -0.1918(6) 0.8648(5) -0.0545(2) 0.128(2) Uiso 1.000000 R
C84 C -0.3371(6) 0.7890(6) -0.0257(3) 0.124(2) Uani 1.000000 .
H84 H -0.3829(6) 0.8023(6) -0.0484(3) 0.148(3) Uiso 1.000000 R
C85 C -0.3834(5) 0.7328(5) 0.0103(3) 0.1164(19) Uani 1.000000 .
H85 H -0.4609(5) 0.7075(5) 0.0126(3) 0.140(2) Uiso 1.000000 R
C86 C -0.3152(3) 0.7126(4) 0.04402(18) 0.0806(12) Uani 1.000000 .
H86 H -0.3494(3) 0.6708(4) 0.06739(18) 0.0967(14) Uiso 1.000000 R
C87 C -0.0008(5) 0.7003(5) 0.4586(2) 0.123(2) Uani 1.000000 .
H87a H 0.0116(5) 0.7034(5) 0.4205(2) 0.147(2) Uiso 1.000000 R
H87b H -0.0828(5) 0.6620(5) 0.4579(2) 0.147(2) Uiso 1.000000 R
Cl1 Cl 0.05996(18) 0.62870(19) 0.47586(10) 0.1633(8) Uani 1.000000 .
Cl2 Cl 0.0516(2) 0.83006(17) 0.50455(10) 0.1784(10) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Dy -0.12733 4.42924 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29728 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Dy1 N1 81.75(8) . . y
N3 Dy1 N1 73.21(8) . . y
N3 Dy1 N2 154.96(8) . . y
N4 Dy1 N1 136.78(8) . . y
N4 Dy1 N2 139.75(8) . . y
N4 Dy1 N3 64.68(7) . . y
N5 Dy1 N1 156.94(8) . . y
N5 Dy1 N2 75.29(8) . . y
N5 Dy1 N3 129.74(7) . . y
N5 Dy1 N4 66.11(7) . . y
N6 Dy1 N1 116.11(8) . . y
N6 Dy1 N2 110.60(8) . . y
N6 Dy1 N3 81.55(8) . . y
N6 Dy1 N4 67.77(7) . . y
N6 Dy1 N5 71.17(8) . . y
N7 Dy1 N1 64.27(8) . . y
N7 Dy1 N2 65.03(8) . . y
N7 Dy1 N3 103.16(8) . . y
N7 Dy1 N4 133.70(7) . . y
N7 Dy1 N5 103.12(8) . . y
N7 Dy1 N6 66.24(8) . . y
O1 Dy1 N1 89.86(8) . . y
O1 Dy1 N2 84.94(8) . . y
O1 Dy1 N3 94.48(8) . . y
O1 Dy1 N4 84.30(7) . . y
O1 Dy1 N5 90.28(8) . . y
O1 Dy1 N6 150.79(8) . . y
O1 Dy1 N7 141.97(8) . . y
C1 N1 Dy1 125.2(2) . . ?
C5 N1 Dy1 116.52(19) . . ?
C5 N1 C1 117.9(3) . . ?
C8 N2 Dy1 122.4(2) . . ?
C12 N2 Dy1 120.0(2) . . ?
C12 N2 C8 117.5(3) . . ?
C27 N3 Dy1 114.18(19) . . ?
C31 N3 Dy1 129.2(2) . . ?
C31 N3 C27 116.6(3) . . ?
C19 N4 Dy1 115.32(16) . . ?
C20 N4 Dy1 106.22(16) . . ?
C20 N4 C19 111.0(2) . . ?
C26 N4 Dy1 106.28(16) . . ?
C26 N4 C19 109.6(2) . . ?
C26 N4 C20 108.1(2) . . ?
C21 N5 Dy1 115.46(18) . . ?
C25 N5 Dy1 127.0(2) . . ?
C25 N5 C21 117.4(3) . . ?
C14 N6 Dy1 120.40(19) . . ?
C18 N6 Dy1 120.62(18) . . ?
C18 N6 C14 119.0(2) . . ?
C6 N7 Dy1 101.11(16) . . ?
C7 N7 Dy1 114.50(18) . . ?
C7 N7 C6 109.9(2) . . ?
C13 N7 Dy1 110.66(18) . . ?
C13 N7 C6 111.5(3) . . ?
C13 N7 C7 109.0(3) . . ?
C32 O1 Dy1 165.78(19) . . ?
C38 O2 C35 117.7(3) . . ?
C45 B1 C39 109.0(2) . . ?
C51 B1 C39 107.8(2) . . ?
C51 B1 C45 110.5(2) . . ?
C57 B1 C39 109.7(2) . . ?
C57 B1 C45 111.4(2) . . ?
C57 B1 C51 108.4(2) . . ?
C69 B2 C63 107.7(2) . . ?
C75 B2 C63 111.0(2) . . ?
C75 B2 C69 109.8(2) . . ?
C81 B2 C63 108.9(2) . . ?
C81 B2 C69 110.3(2) . . ?
C81 B2 C75 109.2(2) . . ?
H1 C1 N1 118.42(19) . . ?
C2 C1 N1 123.2(3) . . ?
C2 C1 H1 118.4(2) . . ?
H2 C2 C1 120.9(2) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9(2) . . ?
H3 C3 C2 120.1(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1(2) . . ?
H4 C4 C3 120.5(2) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5(2) . . ?
C4 C5 N1 121.9(3) . . ?
C6 C5 N1 115.2(3) . . ?
C6 C5 C4 122.8(3) . . ?
C5 C6 N7 109.4(2) . . ?
H6a C6 N7 109.80(15) . . ?
H6a C6 C5 109.80(17) . . ?
H6b C6 N7 109.80(15) . . ?
H6b C6 C5 109.80(16) . . ?
H6b C6 H6a 108.3 . . ?
H7a C7 N7 108.90(17) . . ?
H7b C7 N7 108.90(16) . . ?
H7b C7 H7a 107.7 . . ?
C8 C7 N7 113.3(2) . . ?
C8 C7 H7a 108.90(18) . . ?
C8 C7 H7b 108.90(17) . . ?
C7 C8 N2 117.2(3) . . ?
C9 C8 N2 122.1(3) . . ?
C9 C8 C7 120.5(3) . . ?
H9 C9 C8 120.4(2) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.4(2) . . ?
H10 C10 C9 120.2(2) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2(2) . . ?
H11 C11 C10 120.6(2) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6(2) . . ?
C11 C12 N2 122.8(3) . . ?
H12 C12 N2 118.61(17) . . ?
H12 C12 C11 118.6(2) . . ?
H13a C13 N7 108.72(18) . . ?
H13b C13 N7 108.72(16) . . ?
H13b C13 H13a 107.6 . . ?
C14 C13 N7 114.1(3) . . ?
C14 C13 H13a 108.7(2) . . ?
C14 C13 H13b 108.72(18) . . ?
C13 C14 N6 117.3(3) . . ?
C15 C14 N6 121.9(3) . . ?
C15 C14 C13 120.6(3) . . ?
H15 C15 C14 120.7(2) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.7(2) . . ?
H16 C16 C15 120.0(2) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0(2) . . ?
H17 C17 C16 120.7(2) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.7(2) . . ?
C17 C18 N6 121.7(3) . . ?
C19 C18 N6 119.4(2) . . ?
C19 C18 C17 118.9(3) . . ?
C18 C19 N4 115.9(2) . . ?
H19a C19 N4 108.32(16) . . ?
H19a C19 C18 108.32(18) . . ?
H19b C19 N4 108.32(16) . . ?
H19b C19 C18 108.32(17) . . ?
H19b C19 H19a 107.4 . . ?
H20a C20 N4 109.42(14) . . ?
H20b C20 N4 109.42(15) . . ?
H20b C20 H20a 108.0 . . ?
C21 C20 N4 111.1(2) . . ?
C21 C20 H20a 109.42(16) . . ?
C21 C20 H20b 109.42(17) . . ?
C20 C21 N5 116.7(3) . . ?
C22 C21 N5 122.5(3) . . ?
C22 C21 C20 120.8(3) . . ?
H22 C22 C21 120.5(2) . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.5(2) . . ?
H23 C23 C22 120.4(2) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4(2) . . ?
H24 C24 C23 120.6(2) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.6(2) . . ?
C24 C25 N5 123.2(3) . . ?
H25 C25 N5 118.42(18) . . ?
H25 C25 C24 118.4(2) . . ?
H26a C26 N4 109.54(14) . . ?
H26b C26 N4 109.54(15) . . ?
H26b C26 H26a 108.1 . . ?
C27 C26 N4 110.6(2) . . ?
C27 C26 H26a 109.54(16) . . ?
C27 C26 H26b 109.54(17) . . ?
C26 C27 N3 116.1(3) . . ?
C28 C27 N3 122.1(3) . . ?
C28 C27 C26 121.8(3) . . ?
H28 C28 C27 120.0(2) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0(2) . . ?
H29 C29 C28 121.0(2) . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 H29 121.0(2) . . ?
H30 C30 C29 120.2(2) . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2(2) . . ?
C30 C31 N3 123.4(3) . . ?
H31 C31 N3 118.28(18) . . ?
H31 C31 C30 118.3(2) . . ?
C33 C32 O1 121.8(3) . . ?
C37 C32 O1 121.2(3) . . ?
C37 C32 C33 117.1(3) . . ?
H33 C33 C32 119.10(16) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.10(19) . . ?
H34 C34 C33 119.96(19) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.96(19) . . ?
C34 C35 O2 125.1(3) . . ?
C36 C35 O2 115.9(3) . . ?
C36 C35 C34 119.0(3) . . ?
H36 C36 C35 119.75(18) . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7(2) . . ?
C36 C37 C32 121.5(3) . . ?
H37 C37 C32 119.26(18) . . ?
H37 C37 C36 119.3(2) . . ?
H38a C38 O2 109.5 . . ?
H38b C38 O2 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 O2 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
C40 C39 B1 120.7(2) . . ?
C44 C39 B1 124.7(3) . . ?
C44 C39 C40 114.4(3) . . ?
H40 C40 C39 118.46(16) . . ?
C41 C40 C39 123.1(3) . . ?
C41 C40 H40 118.46(19) . . ?
H41 C41 C40 119.75(19) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7(2) . . ?
H42 C42 C41 120.9(2) . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 H42 120.93(19) . . ?
H43 C43 C42 119.30(19) . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3(2) . . ?
C43 C44 C39 122.5(3) . . ?
H44 C44 C39 118.77(18) . . ?
H44 C44 C43 118.8(2) . . ?
C46 C45 B1 123.6(3) . . ?
C50 C45 B1 122.1(3) . . ?
C50 C45 C46 114.3(3) . . ?
H46 C46 C45 118.38(18) . . ?
C47 C46 C45 123.2(3) . . ?
C47 C46 H46 118.4(2) . . ?
H47 C47 C46 120.1(2) . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1(2) . . ?
H48 C48 C47 120.1(2) . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.1(2) . . ?
H49 C49 C48 119.8(2) . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8(2) . . ?
C49 C50 C45 122.5(3) . . ?
H50 C50 C45 118.75(18) . . ?
H50 C50 C49 118.8(2) . . ?
C52 C51 B1 121.5(3) . . ?
C56 C51 B1 123.5(3) . . ?
C56 C51 C52 114.8(3) . . ?
H52 C52 C51 118.58(19) . . ?
C53 C52 C51 122.8(3) . . ?
C53 C52 H52 118.6(2) . . ?
H53 C53 C52 119.7(2) . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7(2) . . ?
H54 C54 C53 120.6(2) . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.6(2) . . ?
H55 C55 C54 119.7(2) . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7(2) . . ?
C55 C56 C51 122.3(3) . . ?
H56 C56 C51 118.87(18) . . ?
H56 C56 C55 118.9(2) . . ?
C58 C57 B1 125.3(3) . . ?
C62 C57 B1 120.9(3) . . ?
C62 C57 C58 113.8(3) . . ?
H58 C58 C57 118.41(19) . . ?
C59 C58 C57 123.2(3) . . ?
C59 C58 H58 118.4(2) . . ?
H59 C59 C58 119.8(2) . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59 119.8(2) . . ?
H60 C60 C59 120.4(2) . . ?
C61 C60 C59 119.2(4) . . ?
C61 C60 H60 120.4(2) . . ?
H61 C61 C60 120.1(2) . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61 120.1(2) . . ?
C61 C62 C57 123.5(3) . . ?
H62 C62 C57 118.27(18) . . ?
H62 C62 C61 118.3(2) . . ?
C64 C63 B2 122.9(3) . . ?
C68 C63 B2 122.0(3) . . ?
C68 C63 C64 114.9(3) . . ?
H64 C64 C63 119.28(19) . . ?
C65 C64 C63 121.4(4) . . ?
C65 C64 H64 119.3(2) . . ?
H65 C65 C64 120.1(2) . . ?
C66 C65 C64 119.7(4) . . ?
C66 C65 H65 120.1(3) . . ?
H66 C66 C65 119.7(3) . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7(2) . . ?
H67 C67 C66 120.2(2) . . ?
C68 C67 C66 119.6(4) . . ?
C68 C67 H67 120.2(3) . . ?
C67 C68 C63 123.6(4) . . ?
H68 C68 C63 118.2(2) . . ?
H68 C68 C67 118.2(3) . . ?
C70 C69 B2 123.2(3) . . ?
C74 C69 B2 122.7(3) . . ?
C74 C69 C70 114.1(3) . . ?
H70 C70 C69 118.02(19) . . ?
C71 C70 C69 124.0(3) . . ?
C71 C70 H70 118.0(2) . . ?
H71 C71 C70 120.2(2) . . ?
C72 C71 C70 119.5(4) . . ?
C72 C71 H71 120.2(2) . . ?
H72 C72 C71 120.3(2) . . ?
C73 C72 C71 119.4(4) . . ?
C73 C72 H72 120.3(2) . . ?
H73 C73 C72 119.7(2) . . ?
C74 C73 C72 120.7(3) . . ?
C74 C73 H73 119.7(2) . . ?
C73 C74 C69 122.4(3) . . ?
H74 C74 C69 118.8(2) . . ?
H74 C74 C73 118.8(2) . . ?
C76 C75 B2 123.7(3) . . ?
C80 C75 B2 122.0(3) . . ?
C80 C75 C76 114.2(3) . . ?
H76 C76 C75 118.37(17) . . ?
C77 C76 C75 123.3(3) . . ?
C77 C76 H76 118.4(2) . . ?
H77 C77 C76 119.6(2) . . ?
C78 C77 C76 120.8(3) . . ?
C78 C77 H77 119.6(2) . . ?
H78 C78 C77 120.8(2) . . ?
C79 C78 C77 118.4(3) . . ?
C79 C78 H78 120.8(2) . . ?
H79 C79 C78 120.1(2) . . ?
C80 C79 C78 119.8(3) . . ?
C80 C79 H79 120.1(2) . . ?
C79 C80 C75 123.5(3) . . ?
H80 C80 C75 118.27(18) . . ?
H80 C80 C79 118.3(2) . . ?
C82 C81 B2 123.6(3) . . ?
C86 C81 B2 121.2(3) . . ?
C86 C81 C82 115.1(3) . . ?
H82 C82 C81 119.0(2) . . ?
C83 C82 C81 122.1(4) . . ?
C83 C82 H82 119.0(3) . . ?
H83 C83 C82 120.2(3) . . ?
C84 C83 C82 119.6(5) . . ?
C84 C83 H83 120.2(3) . . ?
H84 C84 C83 119.8(3) . . ?
C85 C84 C83 120.4(5) . . ?
C85 C84 H84 119.8(3) . . ?
H85 C85 C84 120.1(3) . . ?
C86 C85 C84 119.9(5) . . ?
C86 C85 H85 120.1(3) . . ?
C85 C86 C81 122.8(5) . . ?
H86 C86 C81 118.6(2) . . ?
H86 C86 C85 118.6(3) . . ?
H87b C87 H87a 107.7 . . ?
Cl1 C87 H87a 108.9(2) . . ?
Cl1 C87 H87b 108.9(2) . . ?
Cl2 C87 H87a 108.9(2) . . ?
Cl2 C87 H87b 108.9(2) . . ?
Cl2 C87 Cl1 113.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.486(2) . y
Dy1 N2 2.543(2) . y
Dy1 N3 2.664(3) . y
Dy1 N4 2.539(2) . y
Dy1 N5 2.578(2) . y
Dy1 N6 2.500(2) . y
Dy1 N7 2.597(2) . y
Dy1 O1 2.1015(19) . y
N1 C1 1.341(4) . ?
N1 C5 1.352(4) . ?
N2 C8 1.340(4) . ?
N2 C12 1.340(4) . ?
N3 C27 1.343(4) . ?
N3 C31 1.345(4) . ?
N4 C19 1.487(3) . ?
N4 C20 1.482(4) . ?
N4 C26 1.485(4) . ?
N5 C21 1.341(4) . ?
N5 C25 1.340(4) . ?
N6 C14 1.354(4) . ?
N6 C18 1.335(4) . ?
N7 C6 1.484(4) . ?
N7 C7 1.490(4) . ?
N7 C13 1.473(4) . ?
O1 C32 1.343(3) . ?
O2 C35 1.376(4) . ?
O2 C38 1.387(5) . ?
B1 C39 1.639(4) . ?
B1 C45 1.653(4) . ?
B1 C51 1.651(4) . ?
B1 C57 1.654(4) . ?
B2 C63 1.654(4) . ?
B2 C69 1.647(5) . ?
B2 C75 1.642(4) . ?
B2 C81 1.651(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 C6 1.493(4) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.493(5) . ?
C8 C9 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.482(5) . ?
C14 C15 1.366(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 C19 1.495(4) . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C20 C21 1.497(4) . ?
C21 C22 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(5) . ?
C25 H25 0.9300 . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C26 C27 1.491(4) . ?
C27 C28 1.378(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.346(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(4) . ?
C32 C37 1.390(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(4) . ?
C35 C36 1.376(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(4) . ?
C37 H37 0.9300 . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
C39 C40 1.397(4) . ?
C39 C44 1.377(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.354(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(4) . ?
C45 C50 1.412(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.401(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.360(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.360(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(4) . ?
C51 C56 1.392(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.387(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.351(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.373(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.388(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.400(4) . ?
C57 C62 1.396(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.386(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.352(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.381(4) . ?
C63 C68 1.395(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.421(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.343(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.350(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.369(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.396(4) . ?
C69 C74 1.405(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.385(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.379(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.356(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.400(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.390(4) . ?
C75 C80 1.399(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.383(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.373(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.381(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.391(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.389(5) . ?
C81 C86 1.394(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.401(6) . ?
C83 H83 0.9300 . ?
C83 C84 1.364(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.344(8) . ?
C85 H85 0.9300 . ?
C85 C86 1.388(6) . ?
C86 H86 0.9300 . ?
C87 H87a 0.9700 . ?
C87 H87b 0.9700 . ?
C87 Cl1 1.683(6) . ?
C87 Cl2 1.703(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C1 C2 173.0(3) . . . . ?
Dy1 N1 C5 C4 -172.8(2) . . . . ?
Dy1 N1 C5 C6 8.2(2) . . . . ?
Dy1 N2 C8 C7 -7.8(2) . . . . ?
Dy1 N2 C8 C9 176.9(3) . . . . ?
Dy1 N2 C12 C11 -177.9(2) . . . . ?
Dy1 N3 C27 C26 -5.4(2) . . . . ?
Dy1 N3 C27 C28 176.1(2) . . . . ?
Dy1 N3 C31 C30 -177.2(3) . . . . ?
Dy1 N4 C19 C18 -11.6(2) . . . . ?
Dy1 N4 C20 C21 54.74(17) . . . . ?
Dy1 N4 C26 C27 -59.42(17) . . . . ?
Dy1 N5 C21 C20 4.6(2) . . . . ?
Dy1 N5 C21 C22 -177.8(2) . . . . ?
Dy1 N5 C25 C24 176.0(3) . . . . ?
Dy1 N6 C14 C13 -4.7(2) . . . . ?
Dy1 N6 C14 C15 -179.8(3) . . . . ?
Dy1 N6 C18 C17 -179.5(3) . . . . ?
Dy1 N6 C18 C19 -0.2(2) . . . . ?
Dy1 N7 C6 C5 -59.82(16) . . . . ?
Dy1 N7 C7 C8 -31.4(2) . . . . ?
Dy1 N7 C13 C14 -37.9(2) . . . . ?
Dy1 O1 C32 C33 37.2(8) . . . . ?
Dy1 O1 C32 C37 -142.6(8) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
N1 C5 C4 C3 -0.6(4) . . . . ?
N1 C5 C6 N7 38.1(3) . . . . ?
N2 C8 C7 N7 26.3(3) . . . . ?
N2 C8 C9 C10 0.6(4) . . . . ?
N2 C12 C11 C10 1.3(4) . . . . ?
N3 C27 C26 N4 44.1(3) . . . . ?
N3 C27 C28 C29 1.5(4) . . . . ?
N3 C31 C30 C29 1.7(5) . . . . ?
N4 C19 C18 N6 8.1(3) . . . . ?
N4 C19 C18 C17 -172.6(3) . . . . ?
N4 C20 C21 N5 -41.2(3) . . . . ?
N4 C20 C21 C22 141.0(3) . . . . ?
N4 C26 C27 C28 -137.3(3) . . . . ?
N5 C21 C22 C23 0.8(4) . . . . ?
N5 C25 C24 C23 1.6(4) . . . . ?
N6 C14 C13 N7 29.7(3) . . . . ?
N6 C14 C15 C16 -0.4(5) . . . . ?
N6 C18 C17 C16 -1.0(4) . . . . ?
N7 C6 C5 C4 -140.9(2) . . . . ?
N7 C7 C8 C9 -158.3(3) . . . . ?
N7 C13 C14 C15 -155.0(3) . . . . ?
O1 C32 C33 C34 -178.9(3) . . . . ?
O1 C32 C37 C36 177.4(3) . . . . ?
O2 C35 C34 C33 177.6(4) . . . . ?
O2 C35 C36 C37 -179.3(3) . . . . ?
B1 C39 C40 C41 175.0(3) . . . . ?
B1 C39 C44 C43 -174.5(3) . . . . ?
B1 C45 C46 C47 177.8(3) . . . . ?
B1 C45 C50 C49 -177.1(3) . . . . ?
B1 C51 C52 C53 174.5(3) . . . . ?
B1 C51 C56 C55 -173.6(3) . . . . ?
B1 C57 C58 C59 -177.4(3) . . . . ?
B1 C57 C62 C61 177.8(3) . . . . ?
B2 C63 C64 C65 -175.7(3) . . . . ?
B2 C63 C68 C67 173.9(4) . . . . ?
B2 C69 C70 C71 -177.5(3) . . . . ?
B2 C69 C74 C73 177.8(3) . . . . ?
B2 C75 C76 C77 177.5(3) . . . . ?
B2 C75 C80 C79 -177.5(3) . . . . ?
B2 C81 C82 C83 -174.1(4) . . . . ?
B2 C81 C86 C85 173.1(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 178.3(3) . . . . ?
C7 C8 C9 C10 -174.5(4) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C13 C14 C15 C16 -175.4(4) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C19 179.7(4) . . . . ?
C20 C21 C22 C23 178.4(4) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C22 C23 C24 C25 -2.9(5) . . . . ?
C26 C27 C28 C29 -177.0(4) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C32 C37 C36 C35 2.2(4) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C39 C44 C43 C42 -0.7(4) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C45 C50 C49 C48 -1.1(4) . . . . ?
C46 C47 C48 C49 1.3(4) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C56 C55 C54 -1.1(4) . . . . ?
C52 C53 C54 C55 1.0(5) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C57 C62 C61 C60 -0.5(4) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C59 C60 C61 C62 0.6(5) . . . . ?
C63 C64 C65 C66 1.9(4) . . . . ?
C63 C68 C67 C66 1.9(5) . . . . ?
C64 C65 C66 C67 -0.5(5) . . . . ?
C65 C66 C67 C68 -1.4(5) . . . . ?
C69 C70 C71 C72 -0.4(4) . . . . ?
C69 C74 C73 C72 -0.2(4) . . . . ?
C70 C71 C72 C73 0.1(4) . . . . ?
C71 C72 C73 C74 0.2(4) . . . . ?
C75 C76 C77 C78 0.2(4) . . . . ?
C75 C80 C79 C78 -0.2(4) . . . . ?
C76 C77 C78 C79 -0.6(4) . . . . ?
C77 C78 C79 C80 0.6(4) . . . . ?
C81 C82 C83 C84 -0.8(5) . . . . ?
C81 C86 C85 C84 2.8(6) . . . . ?
C82 C83 C84 C85 -0.8(6) . . . . ?
C83 C84 C85 C86 -0.2(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 452.0 154.4 '4 DCM'
